4896-4987 Screening compound: 3-(allylsulfanyl)-10-bromo-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

4896-4987 Screening compound: 3-(allylsulfanyl)-10-bromo-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine
4896-4987 Screening compound: 3-(allylsulfanyl)-10-bromo-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound 4896-4987
3-(allylsulfanyl)-10-bromo-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4896-4987

Molecular Formula

C19H14BrN5O4S (C19 H14 BrN5 O4 S)

Compound Name

3-(allylsulfanyl)-10-bromo-6-[(E)-2-(5-nitro-2-furyl)-1-ethenyl]-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepine

IUPAC name

14-bromo-9-[(1E)-2-(5-nitrofuran-2-yl)ethenyl]-5-(prop-2-en-1-ylsulfanyl)-8-oxa-34610-tetraazatricyclo[9.4.0.0^{27}]pentadeca-1(11)2(7)351214-hexaene

SMILES

C=CCSc1nnc(-c(cc(cc2)Br)c2NC(/C=C/c2ccc([N+]([O-])=O)o2)O2)c2n1

InChI

InChI=1S/C19H14BrN5O4S/c1-2-9-30-19-22-18-17(23-24-19)13-10-11(20)3-6-14(13)21-15(29-18)7-4-12-5-8-16(28-12)25(26)27/h2-8,10,15,21H,1,9H2/b7-4+/t15-/m1/s1

InChI Key

XZCBYZQATSBYKS-NFBGWVBBSA-N

MDL Number (MFCD)

MFCD03235540

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.32

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.734

Distribution Coefficient, logD

4.734

Water Solubility, LogSw

-4.83

Polar Surface Area

94.476

Acid Dissociation Constant (pKa)

16.94

Base Dissociation Constant (pKb)

-1.34

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

10.50

References: we are preparing a list of scientific research reports with 4896-4987 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4896-4987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4896-4987
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4896-4987 available by request